20928
 OpenBabel05082101303D

 19 18  0  0  1  0  0  0  0  0999 V2000
   -0.0989    1.8539    0.6967 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923    0.4232   -0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7569   -0.2887   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870    0.9145   -0.3074 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0995   -1.4923    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -0.1933    0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058   -1.2174   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201    1.2867   -1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429   -0.2389   -1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275   -0.6236   -0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321    0.3968    0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1211    1.4447   -1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685   -2.1331   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222   -1.2485    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9081   -2.1258    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4397   -0.1250    1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107    2.2271    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3805   -1.9695    0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988   -1.3218   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  6  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20928

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
29
12
25
21
23
27
4
17
28
20
6
26
10
8
5
14
22
11
3
24
18
2
9
13
19
7
15

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
16 0.15
17 0.4
18 0.15
19 0.15
4 0.42
6 -0.29
7 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 5 hydrophobe
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000051C00000001D

>  <PUBCHEM_MMFF94_ENERGY>
16.4989

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 11330961971478624125
18185500 45 18407762538256731023
21040471 1 17619917153713846996
23552333 60 18114185202662177827
23552449 11 18056468685151966679
24536 1 17911505511607489054
29004967 10 17385734611597115177
5943 1 16267097099283576036

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
2.09
1.69
0.9
0.18
0.14
0.06
-0.87
0.12
0.02
-0.35
-0.08
0.12
-0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
248.904

>  <PUBCHEM_SHAPE_VOLUME>
88.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
